(E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one

C17H21N3O2S — CID 131651542

IUPAC(E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCOCC1CN(C(=O)/C=C/c2cccs2)Cc2c1cnn2C
InChIInChI=1S/C17H21N3O2S/c1-3-22-12-13-10-20(11-16-15(13)9-18-19(16)2)17(21)7-6-14-5-4-8-23-14/h4-9,13H,3,10-12H2,1-2H3/b7-6+
InChIKeyGBQMNJLNLJISCK-VOTSOKGWSA-N
MW331.44 g/mol
LogP2.66
Rot. Bonds5

About (E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 131651542) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID131651542
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCOCC1CN(C(=O)/C=C/c2cccs2)Cc2c1cnn2C
InChIInChI=1S/C17H21N3O2S/c1-3-22-12-13-10-20(11-16-15(13)9-18-19(16)2)17(21)7-6-14-5-4-8-23-14/h4-9,13H,3,10-12H2,1-2H3/b7-6+
InChIKeyGBQMNJLNLJISCK-VOTSOKGWSA-N
XLogP2.66
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(4R)-4-(ethoxymethyl)-1-ethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97368115
(E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131649055
(E)-1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131689827
1-[(4R)-4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-phenoxypropan-1-one
CID 97368107
(E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131645775
(E)-1-[(6R)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97474926
(E)-1-[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97368988
(4S)-4-(ethoxymethyl)-1-methyl-6-(2-phenylethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine
CID 97408465
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
1-[4-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-methylsulfonylethanone
CID 131662817
1-[(4S)-4-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-methylsulfonylethanone
CID 97368146
(E)-1-(4-amino-3-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 81458095

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 131651542) is (E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one is CCOCC1CN(C(=O)/C=C/c2cccs2)Cc2c1cnn2C.
What is the InChIKey of (E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is GBQMNJLNLJISCK-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-22-12-13-10-20(11-16-15(13)9-18-19(16)2)17(21)7-6-14-5-4-8-23-14/h4-9,13H,3,10-12H2,1-2H3/b7-6+.
What are the key properties of (E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 331.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 131651542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).